CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194788 (107971)

Formula C₉H₈O

MW 132.16

InChIKey KBIAVTUACPKPFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 1.6765

PSA 9.23

MR 40.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.33571

PM7_Total_Energy_ev -1506.69758

PM7_Electronic_Energy_ev -7106.3322

PM7_Dipole_Debye 1.89957

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 179.23

PM7_COSMO_Volue_cubic_ang 175.12

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.300375423920416

OPENEYE_Name 1-ethynyl-4-methoxy-benzene

SMILES C#Cc1ccc(cc1)OC

Canonical_SMILES COc1ccc(cc1)C#C

InChI 1/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3

InChI_3D 1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3

AuxInfo 1/0/N:1,9,2,3,4,5,6,7,8,10/E:(4,5)(6,7)/rA:18nCCCCCCCCCOHHHHHHHH/rB:t1;;;d3;s4;s2s3d4;s5d6;;s8s9;s1;s3;s4;s5;s6;s9;s9;s9;/rC:0,-2,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,3.0104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates ChEBI194788

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194788.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194788.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194788.sdf

Formula	C₉H₈O
MW	132.16
InChIKey	KBIAVTUACPKPFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	1.6765
PSA	9.23
MR	40.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.33571
PM7_Total_Energy_ev	-1506.69758
PM7_Electronic_Energy_ev	-7106.3322
PM7_Dipole_Debye	1.89957
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	179.23
PM7_COSMO_Volue_cubic_ang	175.12
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.300375423920416
OPENEYE_Name	1-ethynyl-4-methoxy-benzene
SMILES	C#Cc1ccc(cc1)OC
Canonical_SMILES	COc1ccc(cc1)C#C
InChI	1/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
InChI_3D	1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
AuxInfo	1/0/N:1,9,2,3,4,5,6,7,8,10/E:(4,5)(6,7)/rA:18nCCCCCCCCCOHHHHHHHH/rB:t1;;;d3;s4;s2s3d4;s5d6;;s8s9;s1;s3;s4;s5;s6;s9;s9;s9;/rC:0,-2,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,3.0104,0;0,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	ChEBI194788
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194788.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194788.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194788.sdf